FMO DATABASE

FMODB ID: 6NRQZ

Calculation Name: 5LM7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LM7

Chain ID: A

ChEMBL ID:

UniProt ID: P03045

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	428
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5969011.54144
FMO2-HF: Nuclear repulsion	5802389.304452
FMO2-HF: Total energy	-166622.236988
FMO2-MP2: Total energy	-167111.190888

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:-1:GLY)

Summations of interaction energy for fragment #1(A:-1:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-6.767	-8.82	18.391	-9.658	-6.682	-0.056

Interaction energy analysis for fragmet #1(A:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.023

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1	MET	0	0.030	0.027	3.798	-1.080	1.423	-0.019	-1.447	-1.036	0.009
4	A	2	ASN	0	-0.047	0.026	6.936	0.283	0.283	0.000	0.000	0.000	0.000
5	A	3	LYS	1	1.041	1.003	10.408	1.237	1.237	0.000	0.000	0.000	0.000
6	A	4	GLU	-1	-0.949	-0.961	12.081	-0.453	-0.453	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.025	-0.020	12.310	0.087	0.087	0.000	0.000	0.000	0.000
8	A	6	LEU	0	0.054	0.030	10.358	0.087	0.087	0.000	0.000	0.000	0.000
9	A	7	ALA	0	0.053	0.013	12.904	0.102	0.102	0.000	0.000	0.000	0.000
10	A	8	VAL	0	-0.061	-0.032	16.223	0.087	0.087	0.000	0.000	0.000	0.000
11	A	9	VAL	0	-0.032	-0.018	13.596	0.066	0.066	0.000	0.000	0.000	0.000
12	A	10	GLU	-1	-0.983	-0.981	16.035	-0.466	-0.466	0.000	0.000	0.000	0.000
13	A	11	ALA	0	-0.037	-0.002	17.754	0.045	0.045	0.000	0.000	0.000	0.000
14	A	12	VAL	0	-0.111	-0.052	19.930	0.035	0.035	0.000	0.000	0.000	0.000
15	A	13	SER	0	0.026	0.013	19.648	0.016	0.016	0.000	0.000	0.000	0.000
16	A	14	ASN	0	-0.005	-0.008	20.891	0.003	0.003	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.907	-0.954	23.303	-0.160	-0.160	0.000	0.000	0.000	0.000
18	A	16	LYS	1	0.922	0.953	25.797	0.130	0.130	0.000	0.000	0.000	0.000
19	A	17	ALA	0	0.008	0.006	27.279	0.008	0.008	0.000	0.000	0.000	0.000
20	A	18	LEU	0	0.007	0.017	25.656	0.006	0.006	0.000	0.000	0.000	0.000
21	A	19	PRO	0	-0.004	-0.014	23.017	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	20	ARG	1	0.972	0.977	18.853	0.100	0.100	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.879	-0.947	16.986	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	22	LYS	1	0.983	0.994	17.706	0.040	0.040	0.000	0.000	0.000	0.000
25	A	23	ILE	0	-0.018	-0.002	16.246	0.003	0.003	0.000	0.000	0.000	0.000
26	A	24	PHE	0	0.020	-0.004	11.359	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	25	GLU	-1	-0.816	-0.907	14.399	0.022	0.022	0.000	0.000	0.000	0.000
28	A	26	ALA	0	-0.070	-0.027	16.769	0.022	0.022	0.000	0.000	0.000	0.000
29	A	27	LEU	0	-0.065	-0.036	11.710	0.006	0.006	0.000	0.000	0.000	0.000
30	A	28	GLU	-1	-0.824	-0.923	11.790	0.100	0.100	0.000	0.000	0.000	0.000
31	A	29	SER	0	0.034	0.033	12.728	0.060	0.060	0.000	0.000	0.000	0.000
32	A	30	ALA	0	-0.038	0.033	15.129	0.014	0.014	0.000	0.000	0.000	0.000
33	A	31	LEU	0	0.007	-0.003	8.633	0.004	0.004	0.000	0.000	0.000	0.000
34	A	32	ALA	0	0.055	0.037	12.477	0.030	0.030	0.000	0.000	0.000	0.000
35	A	33	THR	0	-0.060	-0.098	13.214	0.032	0.032	0.000	0.000	0.000	0.000
36	A	34	ALA	0	-0.065	-0.037	13.741	0.000	0.000	0.000	0.000	0.000	0.000
37	A	35	THR	0	-0.023	-0.016	10.628	0.020	0.020	0.000	0.000	0.000	0.000
38	A	36	LYS	1	0.967	0.989	13.660	-0.115	-0.115	0.000	0.000	0.000	0.000
39	A	37	LYS	1	0.900	0.957	16.843	0.060	0.060	0.000	0.000	0.000	0.000
40	A	38	LYS	1	0.863	0.956	13.772	-0.151	-0.151	0.000	0.000	0.000	0.000
41	A	39	TYR	0	-0.102	-0.066	12.587	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	40	GLU	-1	-0.924	-0.950	18.485	0.081	0.081	0.000	0.000	0.000	0.000
43	A	41	GLN	0	-0.022	-0.011	21.730	0.003	0.003	0.000	0.000	0.000	0.000
44	A	42	GLU	-1	-0.900	-0.945	21.405	0.111	0.111	0.000	0.000	0.000	0.000
45	A	43	ILE	0	-0.014	-0.009	16.330	0.013	0.013	0.000	0.000	0.000	0.000
46	A	44	ASP	-1	-0.927	-0.972	19.438	0.165	0.165	0.000	0.000	0.000	0.000
47	A	45	VAL	0	-0.030	-0.013	12.997	0.034	0.034	0.000	0.000	0.000	0.000
48	A	46	ARG	1	0.921	0.950	13.758	-0.274	-0.274	0.000	0.000	0.000	0.000
49	A	47	VAL	0	-0.033	-0.016	7.724	0.068	0.068	0.000	0.000	0.000	0.000
50	A	48	GLN	0	-0.028	0.010	8.668	-0.196	-0.196	0.000	0.000	0.000	0.000
51	A	49	ILE	0	0.009	-0.003	7.328	0.145	0.145	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.777	-0.868	7.675	-0.088	-0.088	0.000	0.000	0.000	0.000
53	A	51	ARG	1	0.958	0.959	9.512	0.041	0.041	0.000	0.000	0.000	0.000
54	A	52	LYS	1	0.848	0.925	10.788	0.088	0.088	0.000	0.000	0.000	0.000
55	A	53	SER	0	-0.032	-0.010	4.819	-0.245	-0.245	0.000	0.000	0.000	0.000
56	A	54	GLY	0	0.022	-0.010	7.215	-0.193	-0.193	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.883	-0.932	1.848	-13.352	-20.294	18.274	-7.225	-4.108	-0.059
58	A	56	PHE	0	-0.047	-0.029	3.120	0.632	1.166	0.025	-0.206	-0.353	0.000
59	A	57	ASP	-1	-0.901	-0.940	3.099	4.817	6.373	0.094	-0.680	-0.970	-0.006
60	A	58	THR	0	-0.025	-0.038	5.690	-0.818	-0.818	0.000	0.000	0.000	0.000
61	A	59	PHE	0	0.054	0.024	8.496	0.109	0.109	0.000	0.000	0.000	0.000
62	A	60	ARG	1	0.879	0.957	11.792	-0.469	-0.469	0.000	0.000	0.000	0.000
63	A	61	ARG	1	0.973	0.987	14.934	-0.432	-0.432	0.000	0.000	0.000	0.000
64	A	62	TRP	0	-0.061	-0.007	17.976	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	63	LEU	0	0.005	-0.014	21.763	0.009	0.009	0.000	0.000	0.000	0.000
66	A	64	VAL	0	-0.005	0.011	24.618	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	65	VAL	0	-0.035	-0.019	27.086	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	66	ASP	-1	-0.938	-0.965	30.485	0.116	0.116	0.000	0.000	0.000	0.000
69	A	67	GLU	-1	-0.966	-0.988	32.887	0.083	0.083	0.000	0.000	0.000	0.000
70	A	68	VAL	0	-0.005	0.001	32.437	0.006	0.006	0.000	0.000	0.000	0.000
71	A	69	THR	0	-0.077	-0.022	31.903	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	70	GLN	0	0.030	-0.001	27.240	0.007	0.007	0.000	0.000	0.000	0.000
73	A	71	PRO	0	0.115	0.064	27.861	0.011	0.011	0.000	0.000	0.000	0.000
74	A	72	THR	0	-0.134	-0.075	23.210	0.024	0.024	0.000	0.000	0.000	0.000
75	A	73	LYS	1	0.866	0.907	22.788	-0.117	-0.117	0.000	0.000	0.000	0.000
76	A	74	GLU	-1	-0.804	-0.906	24.319	0.137	0.137	0.000	0.000	0.000	0.000
77	A	75	ILE	0	-0.021	-0.019	23.397	0.015	0.015	0.000	0.000	0.000	0.000
78	A	76	THR	0	0.037	0.028	27.449	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	77	LEU	0	0.064	0.023	28.655	0.015	0.015	0.000	0.000	0.000	0.000
80	A	78	GLU	-1	-0.950	-0.989	30.063	0.193	0.193	0.000	0.000	0.000	0.000
81	A	79	ALA	0	-0.024	-0.014	25.173	0.010	0.010	0.000	0.000	0.000	0.000
82	A	80	ALA	0	0.052	0.028	25.473	0.024	0.024	0.000	0.000	0.000	0.000
83	A	81	ARG	1	0.908	0.981	26.844	-0.202	-0.202	0.000	0.000	0.000	0.000
84	A	82	TYR	0	-0.096	-0.052	23.397	0.003	0.003	0.000	0.000	0.000	0.000
85	A	83	GLU	-1	-0.881	-0.940	22.218	0.374	0.374	0.000	0.000	0.000	0.000
86	A	84	ASP	-1	-0.992	-1.005	24.800	0.201	0.201	0.000	0.000	0.000	0.000
87	A	85	GLU	-1	-1.032	-1.027	28.406	0.147	0.147	0.000	0.000	0.000	0.000
88	A	86	SER	0	-0.034	-0.012	26.104	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	87	LEU	0	-0.045	-0.005	23.269	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	88	ASN	0	0.016	0.004	27.201	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	89	LEU	0	0.034	0.001	28.506	0.008	0.008	0.000	0.000	0.000	0.000
92	A	90	GLY	0	-0.042	-0.016	29.387	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	91	ASP	-1	-0.948	-0.960	23.984	0.221	0.221	0.000	0.000	0.000	0.000
94	A	92	TYR	0	-0.060	-0.037	18.419	0.015	0.015	0.000	0.000	0.000	0.000
95	A	93	VAL	0	-0.010	0.006	19.453	0.020	0.020	0.000	0.000	0.000	0.000
96	A	94	GLU	-1	-0.903	-0.965	15.413	0.614	0.614	0.000	0.000	0.000	0.000
97	A	95	ASP	-1	-0.875	-0.928	16.689	0.493	0.493	0.000	0.000	0.000	0.000
98	A	96	GLN	0	-0.078	-0.041	15.082	0.090	0.090	0.000	0.000	0.000	0.000
99	A	97	ILE	0	-0.023	-0.011	8.320	0.020	0.020	0.000	0.000	0.000	0.000
100	A	98	GLU	-1	-0.845	-0.915	10.486	0.461	0.461	0.000	0.000	0.000	0.000
101	A	99	SER	0	-0.085	-0.045	8.777	0.312	0.312	0.000	0.000	0.000	0.000
102	A	100	VAL	0	0.040	0.030	3.855	-0.381	-0.267	0.002	-0.035	-0.082	0.000
103	A	101	THR	0	-0.021	-0.016	7.211	-0.236	-0.236	0.000	0.000	0.000	0.000
104	A	102	PHE	0	0.003	-0.008	3.387	-0.673	-0.491	0.015	-0.065	-0.133	0.000
105	A	103	ASP	-1	-0.872	-0.929	9.177	-0.169	-0.169	0.000	0.000	0.000	0.000
106	A	104	ARG	1	0.976	0.989	12.454	0.225	0.225	0.000	0.000	0.000	0.000
107	A	105	ILE	0	-0.084	-0.071	15.301	0.005	0.005	0.000	0.000	0.000	0.000
108	A	106	THR	0	0.071	0.023	12.505	0.003	0.003	0.000	0.000	0.000	0.000
109	A	107	THR	0	0.096	0.007	13.866	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	108	GLN	0	0.023	0.023	15.224	0.014	0.014	0.000	0.000	0.000	0.000
111	A	109	THR	0	0.012	0.014	17.026	0.020	0.020	0.000	0.000	0.000	0.000
112	A	110	ALA	0	0.060	0.027	14.212	0.031	0.031	0.000	0.000	0.000	0.000
113	A	111	LYS	1	0.970	0.978	16.162	0.324	0.324	0.000	0.000	0.000	0.000
114	A	112	GLN	0	-0.096	-0.054	18.340	0.046	0.046	0.000	0.000	0.000	0.000
115	A	113	VAL	0	0.029	0.013	17.942	0.022	0.022	0.000	0.000	0.000	0.000
116	A	114	ILE	0	0.030	0.033	15.760	0.023	0.023	0.000	0.000	0.000	0.000
117	A	115	VAL	0	0.011	-0.009	19.748	0.025	0.025	0.000	0.000	0.000	0.000
118	A	116	GLN	0	-0.097	-0.045	22.711	0.020	0.020	0.000	0.000	0.000	0.000
119	A	117	LYS	1	1.004	0.987	20.801	0.114	0.114	0.000	0.000	0.000	0.000
120	A	118	VAL	0	0.022	0.028	23.170	0.013	0.013	0.000	0.000	0.000	0.000
121	A	119	ARG	1	0.917	0.959	25.528	0.141	0.141	0.000	0.000	0.000	0.000
122	A	120	GLU	-1	-0.942	-0.965	26.021	-0.054	-0.054	0.000	0.000	0.000	0.000
123	A	121	ALA	0	-0.012	-0.008	25.973	0.009	0.009	0.000	0.000	0.000	0.000
124	A	122	GLU	-1	-0.814	-0.855	28.023	-0.110	-0.110	0.000	0.000	0.000	0.000
125	A	123	ARG	1	0.952	0.954	31.238	0.051	0.051	0.000	0.000	0.000	0.000
126	A	124	ALA	0	-0.038	-0.021	30.030	0.006	0.006	0.000	0.000	0.000	0.000
127	A	125	MET	0	0.002	0.007	30.706	0.003	0.003	0.000	0.000	0.000	0.000
128	A	126	VAL	0	-0.039	-0.021	32.793	0.004	0.004	0.000	0.000	0.000	0.000
129	A	127	VAL	0	-0.068	-0.039	34.965	0.005	0.005	0.000	0.000	0.000	0.000
130	A	128	ASP	-1	-0.875	-0.922	33.757	-0.037	-0.037	0.000	0.000	0.000	0.000
131	A	129	GLN	0	0.058	0.018	36.976	0.002	0.002	0.000	0.000	0.000	0.000
132	A	130	PHE	0	-0.037	-0.022	39.796	0.002	0.002	0.000	0.000	0.000	0.000
133	A	131	ARG	1	0.888	0.924	37.842	0.019	0.019	0.000	0.000	0.000	0.000
134	A	132	GLU	-1	-0.987	-0.967	40.919	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	133	HIS	0	-0.086	-0.035	42.664	0.000	0.000	0.000	0.000	0.000	0.000
136	A	134	GLU	-1	-0.953	-0.985	43.812	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	135	GLY	0	-0.006	0.002	45.877	0.002	0.002	0.000	0.000	0.000	0.000
138	A	136	GLU	-1	-0.843	-0.924	48.592	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	137	ILE	0	-0.049	-0.038	50.801	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	138	ILE	0	0.039	0.024	47.907	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	139	THR	0	-0.043	-0.045	52.040	0.001	0.001	0.000	0.000	0.000	0.000
142	A	140	GLY	0	0.018	0.014	51.929	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	141	VAL	0	-0.078	-0.034	52.321	0.002	0.002	0.000	0.000	0.000	0.000
144	A	142	VAL	0	0.010	0.036	52.609	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	143	LYS	1	0.885	0.937	45.643	0.058	0.058	0.000	0.000	0.000	0.000
146	A	144	LYS	1	0.814	0.898	49.234	0.050	0.050	0.000	0.000	0.000	0.000
147	A	145	VAL	0	0.050	0.011	52.452	0.002	0.002	0.000	0.000	0.000	0.000
148	A	146	ASN	0	0.005	0.017	48.856	0.000	0.000	0.000	0.000	0.000	0.000
149	A	147	ARG	1	0.948	0.966	53.244	0.035	0.035	0.000	0.000	0.000	0.000
150	A	148	ASP	-1	-0.910	-0.963	54.123	-0.030	-0.030	0.000	0.000	0.000	0.000
151	A	149	ASN	0	0.003	-0.008	50.337	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	150	ILE	0	-0.008	0.011	52.770	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	151	SER	0	0.022	0.015	48.114	0.000	0.000	0.000	0.000	0.000	0.000
154	A	152	LEU	0	-0.016	-0.037	49.202	0.000	0.000	0.000	0.000	0.000	0.000
155	A	153	ASP	-1	-0.921	-0.964	47.329	-0.054	-0.054	0.000	0.000	0.000	0.000
156	A	154	LEU	0	-0.001	0.004	46.016	0.004	0.004	0.000	0.000	0.000	0.000
157	A	155	GLY	0	0.049	0.029	46.791	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	156	ASN	0	-0.020	-0.030	42.690	0.000	0.000	0.000	0.000	0.000	0.000
159	A	157	ASN	0	-0.030	-0.015	39.669	0.001	0.001	0.000	0.000	0.000	0.000
160	A	158	ALA	0	0.026	0.039	42.036	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	159	GLU	-1	-0.870	-0.933	43.399	-0.061	-0.061	0.000	0.000	0.000	0.000
162	A	160	ALA	0	0.034	0.019	44.573	0.001	0.001	0.000	0.000	0.000	0.000
163	A	161	VAL	0	-0.030	-0.020	46.305	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	162	ILE	0	0.001	0.017	48.735	0.002	0.002	0.000	0.000	0.000	0.000
165	A	163	LEU	0	0.022	0.018	50.833	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	164	ARG	1	0.952	0.940	52.572	0.029	0.029	0.000	0.000	0.000	0.000
167	A	165	GLU	-1	-0.948	-0.985	54.896	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	166	ASP	-1	-0.738	-0.804	51.630	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	167	MET	0	-0.070	-0.007	55.285	0.000	0.000	0.000	0.000	0.000	0.000
170	A	168	LEU	0	0.030	0.007	58.026	0.001	0.001	0.000	0.000	0.000	0.000
171	A	169	PRO	0	0.037	0.014	61.780	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	170	ARG	1	0.886	0.939	63.607	0.017	0.017	0.000	0.000	0.000	0.000
173	A	171	GLU	-1	-0.909	-0.944	62.428	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	172	ASN	0	-0.035	-0.017	61.465	0.000	0.000	0.000	0.000	0.000	0.000
175	A	173	PHE	0	0.084	0.042	58.507	0.000	0.000	0.000	0.000	0.000	0.000
176	A	174	ARG	1	0.928	0.951	59.667	0.030	0.030	0.000	0.000	0.000	0.000
177	A	175	PRO	0	-0.034	-0.026	56.336	0.000	0.000	0.000	0.000	0.000	0.000
178	A	176	GLY	0	0.002	0.012	56.712	0.001	0.001	0.000	0.000	0.000	0.000
179	A	177	ASP	-1	-0.898	-0.942	58.300	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	178	ARG	1	0.921	0.949	55.001	0.031	0.031	0.000	0.000	0.000	0.000
181	A	179	VAL	0	0.003	0.006	55.345	0.002	0.002	0.000	0.000	0.000	0.000
182	A	180	ARG	1	0.880	0.915	55.233	0.019	0.019	0.000	0.000	0.000	0.000
183	A	181	GLY	0	-0.002	-0.031	53.797	0.001	0.001	0.000	0.000	0.000	0.000
184	A	182	VAL	0	0.055	0.066	51.117	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	183	LEU	0	-0.052	-0.013	45.189	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	184	TYR	0	-0.031	-0.088	47.920	0.002	0.002	0.000	0.000	0.000	0.000
187	A	185	SER	0	-0.029	-0.012	44.452	0.001	0.001	0.000	0.000	0.000	0.000
188	A	186	VAL	0	0.076	0.040	39.718	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	187	ARG	1	0.961	0.987	39.733	0.029	0.029	0.000	0.000	0.000	0.000
190	A	188	PRO	0	-0.016	-0.041	35.754	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	189	GLU	-1	-0.882	-0.918	37.642	-0.056	-0.056	0.000	0.000	0.000	0.000
192	A	190	ALA	0	-0.041	-0.023	35.043	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	191	ARG	1	0.692	0.801	30.739	0.120	0.120	0.000	0.000	0.000	0.000
194	A	192	GLY	0	0.065	0.038	33.817	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	193	ALA	0	-0.011	0.003	34.705	0.003	0.003	0.000	0.000	0.000	0.000
196	A	194	GLN	0	-0.006	-0.013	37.945	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	195	LEU	0	0.022	0.024	41.079	0.003	0.003	0.000	0.000	0.000	0.000
198	A	196	PHE	0	-0.055	-0.017	43.691	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	197	VAL	0	0.030	0.009	46.792	0.002	0.002	0.000	0.000	0.000	0.000
200	A	198	THR	0	-0.015	-0.003	50.160	0.000	0.000	0.000	0.000	0.000	0.000
201	A	199	ARG	1	0.930	0.955	53.451	0.024	0.024	0.000	0.000	0.000	0.000
202	A	200	SER	0	-0.022	-0.010	56.786	0.002	0.002	0.000	0.000	0.000	0.000
203	A	201	LYS	1	0.943	0.985	52.634	0.020	0.020	0.000	0.000	0.000	0.000
204	A	202	PRO	0	0.031	-0.002	56.463	0.000	0.000	0.000	0.000	0.000	0.000
205	A	203	GLU	-1	-0.810	-0.906	52.571	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	204	MET	0	-0.060	-0.001	55.656	0.000	0.000	0.000	0.000	0.000	0.000
207	A	205	LEU	0	-0.014	-0.004	57.072	0.000	0.000	0.000	0.000	0.000	0.000
208	A	206	ILE	0	0.010	-0.006	57.278	0.001	0.001	0.000	0.000	0.000	0.000
209	A	207	GLU	-1	-0.902	-0.962	53.972	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	208	LEU	0	-0.049	-0.016	57.370	0.000	0.000	0.000	0.000	0.000	0.000
211	A	209	PHE	0	0.021	-0.011	60.266	0.000	0.000	0.000	0.000	0.000	0.000
212	A	210	ARG	1	0.912	0.987	55.691	0.009	0.009	0.000	0.000	0.000	0.000
213	A	211	ILE	0	-0.053	-0.027	58.976	0.000	0.000	0.000	0.000	0.000	0.000
214	A	212	GLU	-1	-0.937	-0.964	60.481	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	213	VAL	0	-0.089	-0.050	63.642	0.001	0.001	0.000	0.000	0.000	0.000
216	A	214	PRO	0	0.031	0.016	62.621	0.000	0.000	0.000	0.000	0.000	0.000
217	A	215	GLU	-1	-0.839	-0.936	62.879	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	216	ILE	0	-0.014	-0.019	59.593	0.001	0.001	0.000	0.000	0.000	0.000
219	A	217	GLY	0	-0.031	-0.008	58.825	0.000	0.000	0.000	0.000	0.000	0.000
220	A	218	GLU	-1	-1.027	-1.005	58.898	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	219	GLU	-1	-0.992	-0.992	57.291	0.003	0.003	0.000	0.000	0.000	0.000
222	A	220	VAL	0	-0.038	-0.005	60.435	0.001	0.001	0.000	0.000	0.000	0.000
223	A	221	ILE	0	-0.104	-0.060	63.707	0.001	0.001	0.000	0.000	0.000	0.000
224	A	222	GLU	-1	-0.897	-0.940	59.126	0.002	0.002	0.000	0.000	0.000	0.000
225	A	223	ILE	0	-0.039	-0.038	58.867	0.000	0.000	0.000	0.000	0.000	0.000
226	A	224	LYS	1	0.936	0.978	59.586	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	225	ALA	0	0.034	0.020	60.137	0.000	0.000	0.000	0.000	0.000	0.000
228	A	226	ALA	0	-0.009	-0.020	60.238	0.000	0.000	0.000	0.000	0.000	0.000
229	A	227	ALA	0	0.007	0.019	60.709	0.000	0.000	0.000	0.000	0.000	0.000
230	A	228	ARG	1	0.786	0.894	59.509	0.015	0.015	0.000	0.000	0.000	0.000
231	A	229	ASP	-1	-0.944	-0.971	62.964	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	230	PRO	0	0.035	0.020	61.329	0.000	0.000	0.000	0.000	0.000	0.000
233	A	231	GLY	0	-0.007	-0.002	63.843	0.000	0.000	0.000	0.000	0.000	0.000
234	A	232	SER	0	-0.130	-0.059	66.877	0.001	0.001	0.000	0.000	0.000	0.000
235	A	233	ARG	1	0.925	0.963	68.602	0.010	0.010	0.000	0.000	0.000	0.000
236	A	234	ALA	0	0.064	0.041	65.681	0.000	0.000	0.000	0.000	0.000	0.000
237	A	235	LYS	1	0.834	0.939	66.396	0.006	0.006	0.000	0.000	0.000	0.000
238	A	236	ILE	0	0.001	0.009	63.949	0.000	0.000	0.000	0.000	0.000	0.000
239	A	237	ALA	0	0.036	0.034	65.008	0.000	0.000	0.000	0.000	0.000	0.000
240	A	238	VAL	0	-0.012	-0.021	64.772	0.000	0.000	0.000	0.000	0.000	0.000
241	A	239	LYS	1	0.971	0.983	66.013	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	240	THR	0	0.025	0.026	65.889	0.000	0.000	0.000	0.000	0.000	0.000
243	A	241	ASN	0	0.050	0.003	64.877	0.000	0.000	0.000	0.000	0.000	0.000
244	A	242	ASP	-1	-0.886	-0.929	67.048	0.004	0.004	0.000	0.000	0.000	0.000
245	A	243	LYS	1	0.842	0.918	69.510	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	244	ARG	1	0.948	0.991	70.816	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	245	ILE	0	-0.003	-0.021	70.356	0.000	0.000	0.000	0.000	0.000	0.000
248	A	246	ASP	-1	-0.845	-0.928	72.183	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	247	PRO	0	0.014	0.019	68.361	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	248	VAL	0	0.064	0.029	69.878	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	249	GLY	0	0.008	0.006	71.669	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	250	ALA	0	-0.023	-0.007	69.217	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	251	CYS	0	-0.012	-0.019	67.299	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	252	VAL	0	0.020	0.024	69.151	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	253	GLY	0	0.036	0.011	72.401	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	254	MET	0	-0.036	-0.018	73.374	0.000	0.000	0.000	0.000	0.000	0.000
257	A	255	ARG	1	0.948	0.955	76.754	0.007	0.007	0.000	0.000	0.000	0.000
258	A	256	GLY	0	0.055	0.017	74.561	0.000	0.000	0.000	0.000	0.000	0.000
259	A	257	ALA	0	-0.058	-0.025	73.408	0.000	0.000	0.000	0.000	0.000	0.000
260	A	258	ARG	1	0.930	0.993	68.356	0.007	0.007	0.000	0.000	0.000	0.000
261	A	259	VAL	0	0.071	0.051	68.861	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	260	GLN	0	-0.041	-0.036	69.233	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	261	ALA	0	0.035	0.045	68.427	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	262	VAL	0	0.094	0.035	64.638	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	263	SER	0	-0.062	-0.071	65.883	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	264	THR	0	-0.102	-0.055	68.213	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	265	GLU	-1	-0.874	-0.910	61.712	-0.021	-0.021	0.000	0.000	0.000	0.000
268	A	266	LEU	0	-0.086	-0.041	62.105	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	267	GLY	0	-0.023	-0.004	64.823	0.000	0.000	0.000	0.000	0.000	0.000
270	A	268	GLY	0	-0.077	-0.048	67.267	0.000	0.000	0.000	0.000	0.000	0.000
271	A	269	GLU	-1	-0.782	-0.898	65.129	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	270	ARG	1	0.874	0.961	69.043	0.013	0.013	0.000	0.000	0.000	0.000
273	A	271	ILE	0	0.021	0.007	67.201	0.000	0.000	0.000	0.000	0.000	0.000
274	A	272	ASP	-1	-0.866	-0.934	70.033	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	273	ILE	0	-0.020	-0.019	68.723	0.000	0.000	0.000	0.000	0.000	0.000
276	A	274	VAL	0	-0.023	-0.003	69.252	0.000	0.000	0.000	0.000	0.000	0.000
277	A	275	LEU	0	0.014	-0.009	69.402	0.000	0.000	0.000	0.000	0.000	0.000
278	A	276	TRP	0	-0.021	-0.021	63.914	0.000	0.000	0.000	0.000	0.000	0.000
279	A	277	ASP	-1	-0.954	-0.986	68.104	0.003	0.003	0.000	0.000	0.000	0.000
280	A	278	ASP	-1	-0.889	-0.942	65.736	0.005	0.005	0.000	0.000	0.000	0.000
281	A	279	ASN	0	-0.009	-0.010	67.787	0.001	0.001	0.000	0.000	0.000	0.000
282	A	280	PRO	0	0.044	0.022	67.731	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	281	ALA	0	0.079	0.040	69.330	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	282	GLN	0	0.009	-0.005	72.826	0.000	0.000	0.000	0.000	0.000	0.000
285	A	283	PHE	0	0.060	0.035	66.383	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	284	VAL	0	-0.006	-0.004	69.757	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	285	ILE	0	-0.024	-0.007	71.525	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	286	ASN	0	-0.049	-0.038	72.190	0.000	0.000	0.000	0.000	0.000	0.000
289	A	287	ALA	0	-0.031	-0.018	69.345	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	288	MET	0	-0.049	-0.021	71.268	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	289	ALA	0	0.019	0.038	74.005	0.000	0.000	0.000	0.000	0.000	0.000
292	A	290	PRO	0	-0.079	-0.064	74.362	0.000	0.000	0.000	0.000	0.000	0.000
293	A	291	ALA	0	-0.019	0.012	77.773	0.000	0.000	0.000	0.000	0.000	0.000
294	A	292	ASP	-1	-0.906	-0.937	77.946	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	293	VAL	0	-0.002	-0.015	78.916	0.000	0.000	0.000	0.000	0.000	0.000
296	A	294	ALA	0	-0.002	-0.004	81.111	0.000	0.000	0.000	0.000	0.000	0.000
297	A	295	SER	0	-0.047	-0.016	81.928	0.001	0.001	0.000	0.000	0.000	0.000
298	A	296	ILE	0	0.005	-0.011	75.400	0.000	0.000	0.000	0.000	0.000	0.000
299	A	297	VAL	0	0.032	0.018	76.453	0.000	0.000	0.000	0.000	0.000	0.000
300	A	298	VAL	0	-0.002	-0.022	71.107	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	299	ASP	-1	-0.679	-0.844	69.864	0.005	0.005	0.000	0.000	0.000	0.000
302	A	300	GLU	-1	-0.954	-0.975	67.766	0.007	0.007	0.000	0.000	0.000	0.000
303	A	301	ASP	-1	-0.897	-0.925	66.402	0.008	0.008	0.000	0.000	0.000	0.000
304	A	302	LYS	1	0.811	0.901	64.959	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	303	HIS	1	0.785	0.885	65.783	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	304	THR	0	-0.023	-0.025	67.087	0.000	0.000	0.000	0.000	0.000	0.000
307	A	305	MET	0	-0.072	0.021	69.287	0.000	0.000	0.000	0.000	0.000	0.000
308	A	306	ASP	-1	-0.869	-0.940	72.305	0.000	0.000	0.000	0.000	0.000	0.000
309	A	307	ILE	0	-0.050	-0.041	74.101	0.000	0.000	0.000	0.000	0.000	0.000
310	A	308	ALA	0	0.000	0.015	77.663	0.000	0.000	0.000	0.000	0.000	0.000
311	A	309	VAL	0	-0.032	-0.025	81.219	0.000	0.000	0.000	0.000	0.000	0.000
312	A	310	GLU	-1	-0.883	-0.946	83.497	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	311	ALA	0	0.073	0.023	85.079	0.000	0.000	0.000	0.000	0.000	0.000
314	A	312	GLY	0	-0.037	-0.021	85.398	0.000	0.000	0.000	0.000	0.000	0.000
315	A	313	ASN	0	0.010	-0.009	81.940	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	314	LEU	0	0.006	0.029	80.688	0.000	0.000	0.000	0.000	0.000	0.000
317	A	315	ALA	0	-0.034	-0.032	80.553	0.000	0.000	0.000	0.000	0.000	0.000
318	A	316	GLN	0	-0.044	-0.035	79.566	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	317	ALA	0	0.073	0.041	77.821	0.000	0.000	0.000	0.000	0.000	0.000
320	A	318	ILE	0	-0.002	0.028	75.794	0.000	0.000	0.000	0.000	0.000	0.000
321	A	319	GLY	0	0.048	0.024	74.959	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	320	ARG	1	0.918	0.931	74.520	0.010	0.010	0.000	0.000	0.000	0.000
323	A	321	ASN	0	-0.014	-0.017	71.568	0.000	0.000	0.000	0.000	0.000	0.000
324	A	322	GLY	0	0.084	0.044	72.079	0.000	0.000	0.000	0.000	0.000	0.000
325	A	323	GLN	0	-0.106	-0.080	69.258	0.000	0.000	0.000	0.000	0.000	0.000
326	A	324	ASN	0	-0.007	0.023	69.699	0.000	0.000	0.000	0.000	0.000	0.000
327	A	325	VAL	0	0.142	0.072	70.821	0.000	0.000	0.000	0.000	0.000	0.000
328	A	326	ARG	1	0.916	0.971	65.275	0.009	0.009	0.000	0.000	0.000	0.000
329	A	327	LEU	0	-0.062	-0.026	65.518	0.000	0.000	0.000	0.000	0.000	0.000
330	A	328	ALA	0	0.063	0.044	66.435	0.000	0.000	0.000	0.000	0.000	0.000
331	A	329	SER	0	-0.025	-0.039	65.993	0.000	0.000	0.000	0.000	0.000	0.000
332	A	330	GLN	0	-0.014	-0.020	59.686	0.000	0.000	0.000	0.000	0.000	0.000
333	A	331	LEU	0	-0.089	-0.052	62.363	0.000	0.000	0.000	0.000	0.000	0.000
334	A	332	SER	0	-0.103	-0.045	63.409	0.001	0.001	0.000	0.000	0.000	0.000
335	A	333	GLY	0	-0.021	-0.004	61.516	0.001	0.001	0.000	0.000	0.000	0.000
336	A	334	TRP	0	0.003	-0.003	62.099	0.001	0.001	0.000	0.000	0.000	0.000
337	A	335	GLU	-1	-0.911	-0.913	64.697	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	336	LEU	0	-0.017	-0.020	66.860	0.000	0.000	0.000	0.000	0.000	0.000
339	A	337	ASN	0	0.044	0.019	70.470	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	338	VAL	0	-0.029	-0.010	73.754	0.000	0.000	0.000	0.000	0.000	0.000
341	A	339	MET	0	-0.011	0.028	77.033	0.000	0.000	0.000	0.000	0.000	0.000
342	A	340	THR	0	-0.059	-0.092	80.582	0.000	0.000	0.000	0.000	0.000	0.000
343	A	341	VAL	0	0.054	0.004	84.256	0.000	0.000	0.000	0.000	0.000	0.000
344	A	342	ASP	-1	-0.968	-0.972	85.813	0.000	0.000	0.000	0.000	0.000	0.000
345	A	343	ASP	-1	-0.833	-0.869	84.557	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	344	LEU	0	-0.012	-0.031	80.843	0.000	0.000	0.000	0.000	0.000	0.000
347	A	345	GLN	0	0.010	0.006	84.089	0.000	0.000	0.000	0.000	0.000	0.000
348	A	346	ALA	0	0.035	0.002	86.396	0.000	0.000	0.000	0.000	0.000	0.000
349	A	347	LYS	1	0.887	0.962	79.945	0.000	0.000	0.000	0.000	0.000	0.000
350	A	348	HIS	1	0.931	0.943	79.316	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	349	GLN	0	-0.026	-0.013	83.428	0.000	0.000	0.000	0.000	0.000	0.000
352	A	350	ALA	0	-0.048	-0.024	83.933	0.000	0.000	0.000	0.000	0.000	0.000
353	A	351	GLU	-1	-0.878	-0.921	78.205	0.003	0.003	0.000	0.000	0.000	0.000
354	A	352	ALA	0	0.077	0.040	81.554	0.000	0.000	0.000	0.000	0.000	0.000
355	A	353	HIS	0	-0.026	0.001	83.658	0.000	0.000	0.000	0.000	0.000	0.000
356	A	354	ALA	0	0.035	0.002	82.022	0.000	0.000	0.000	0.000	0.000	0.000
357	A	355	ALA	0	0.113	0.054	80.278	0.000	0.000	0.000	0.000	0.000	0.000
358	A	356	ILE	0	0.068	0.105	81.957	0.000	0.000	0.000	0.000	0.000	0.000
359	A	357	ASP	-1	-0.962	-0.971	85.321	0.004	0.004	0.000	0.000	0.000	0.000
360	A	358	THR	0	-0.185	-0.144	80.295	0.000	0.000	0.000	0.000	0.000	0.000
361	A	359	PHE	0	0.090	0.019	80.529	0.000	0.000	0.000	0.000	0.000	0.000
362	A	360	THR	0	-0.027	-0.028	84.418	0.000	0.000	0.000	0.000	0.000	0.000
363	A	361	LYS	1	0.863	0.947	84.020	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	362	TYR	0	-0.072	-0.027	78.238	0.000	0.000	0.000	0.000	0.000	0.000
365	A	363	LEU	0	-0.052	-0.030	84.431	0.000	0.000	0.000	0.000	0.000	0.000
366	A	364	ASP	-1	-0.909	-0.962	86.721	0.006	0.006	0.000	0.000	0.000	0.000
367	A	365	ILE	0	-0.099	-0.039	89.588	0.000	0.000	0.000	0.000	0.000	0.000
368	A	366	ASP	-1	-0.897	-0.959	90.724	0.005	0.005	0.000	0.000	0.000	0.000
369	A	367	GLU	-1	-1.028	-1.004	91.773	0.005	0.005	0.000	0.000	0.000	0.000
370	A	368	ASP	-1	-0.822	-0.935	91.039	0.007	0.007	0.000	0.000	0.000	0.000
371	A	369	PHE	0	-0.077	-0.039	87.070	0.000	0.000	0.000	0.000	0.000	0.000
372	A	370	ALA	0	0.044	0.027	87.746	0.000	0.000	0.000	0.000	0.000	0.000
373	A	371	THR	0	-0.013	-0.009	89.383	0.000	0.000	0.000	0.000	0.000	0.000
374	A	372	VAL	0	0.017	0.007	84.684	0.000	0.000	0.000	0.000	0.000	0.000
375	A	373	LEU	0	-0.058	-0.037	83.615	0.000	0.000	0.000	0.000	0.000	0.000
376	A	374	VAL	0	-0.116	-0.052	84.914	0.000	0.000	0.000	0.000	0.000	0.000
377	A	375	GLU	-1	-0.955	-0.987	83.971	0.007	0.007	0.000	0.000	0.000	0.000
378	A	376	GLU	-1	-0.953	-0.963	80.164	0.006	0.006	0.000	0.000	0.000	0.000
379	A	377	GLY	0	0.005	0.007	79.815	0.000	0.000	0.000	0.000	0.000	0.000
380	A	378	PHE	0	-0.090	-0.040	77.304	0.000	0.000	0.000	0.000	0.000	0.000
381	A	379	SER	0	-0.072	-0.030	75.849	0.000	0.000	0.000	0.000	0.000	0.000
382	A	380	THR	0	0.074	0.022	72.887	0.000	0.000	0.000	0.000	0.000	0.000
383	A	381	LEU	0	0.019	-0.002	76.192	0.001	0.001	0.000	0.000	0.000	0.000
384	A	382	GLU	-1	-0.899	-0.937	71.932	0.009	0.009	0.000	0.000	0.000	0.000
385	A	383	GLU	-1	-0.857	-0.932	72.654	0.010	0.010	0.000	0.000	0.000	0.000
386	A	384	LEU	0	0.045	0.025	74.119	0.001	0.001	0.000	0.000	0.000	0.000
387	A	385	ALA	0	-0.069	-0.036	74.824	0.001	0.001	0.000	0.000	0.000	0.000
388	A	386	TYR	0	-0.085	-0.054	67.486	0.001	0.001	0.000	0.000	0.000	0.000
389	A	387	VAL	0	0.010	0.044	72.356	0.001	0.001	0.000	0.000	0.000	0.000
390	A	388	PRO	0	-0.022	-0.029	72.829	0.000	0.000	0.000	0.000	0.000	0.000
391	A	389	MET	0	0.034	-0.010	75.422	0.000	0.000	0.000	0.000	0.000	0.000
392	A	390	LYS	1	0.867	0.936	78.146	-0.013	-0.013	0.000	0.000	0.000	0.000
393	A	391	GLU	-1	-0.946	-0.970	78.585	0.010	0.010	0.000	0.000	0.000	0.000
394	A	392	LEU	0	0.039	0.035	79.448	0.000	0.000	0.000	0.000	0.000	0.000
395	A	393	LEU	0	-0.102	-0.035	82.659	0.000	0.000	0.000	0.000	0.000	0.000
396	A	394	GLU	-1	-0.846	-0.917	85.365	0.009	0.009	0.000	0.000	0.000	0.000
397	A	395	ILE	0	-0.106	-0.068	88.374	0.000	0.000	0.000	0.000	0.000	0.000
398	A	396	GLU	-1	-0.952	-0.963	90.818	0.006	0.006	0.000	0.000	0.000	0.000
399	A	397	GLY	0	0.012	0.017	90.366	0.000	0.000	0.000	0.000	0.000	0.000
400	A	398	LEU	0	-0.105	-0.072	90.247	0.000	0.000	0.000	0.000	0.000	0.000
401	A	399	ASP	-1	-0.799	-0.887	87.052	0.011	0.011	0.000	0.000	0.000	0.000
402	A	400	GLU	-1	-0.958	-0.996	85.889	0.012	0.012	0.000	0.000	0.000	0.000
403	A	401	PRO	0	-0.108	-0.054	86.279	0.000	0.000	0.000	0.000	0.000	0.000
404	A	402	THR	0	0.010	-0.008	87.405	0.000	0.000	0.000	0.000	0.000	0.000
405	A	403	VAL	0	0.076	0.048	81.688	0.000	0.000	0.000	0.000	0.000	0.000
406	A	404	GLU	-1	-0.926	-0.958	81.513	0.014	0.014	0.000	0.000	0.000	0.000
407	A	405	ALA	0	0.019	0.003	81.528	0.000	0.000	0.000	0.000	0.000	0.000
408	A	406	LEU	0	0.013	0.013	80.476	0.000	0.000	0.000	0.000	0.000	0.000
409	A	407	ARG	1	0.852	0.923	74.994	-0.013	-0.013	0.000	0.000	0.000	0.000
410	A	408	GLU	-1	-0.911	-0.973	77.934	0.013	0.013	0.000	0.000	0.000	0.000
411	A	409	ARG	1	0.912	0.963	78.579	-0.009	-0.009	0.000	0.000	0.000	0.000
412	A	410	ALA	0	0.062	0.043	77.491	0.000	0.000	0.000	0.000	0.000	0.000
413	A	411	LYS	1	0.882	0.934	73.735	-0.014	-0.014	0.000	0.000	0.000	0.000
414	A	412	ASN	0	-0.031	-0.020	74.105	0.000	0.000	0.000	0.000	0.000	0.000
415	A	413	ALA	0	0.059	0.039	75.446	0.000	0.000	0.000	0.000	0.000	0.000
416	A	414	LEU	0	0.060	0.107	70.790	0.000	0.000	0.000	0.000	0.000	0.000
417	A	415	ALA	0	-0.018	-0.011	70.888	0.000	0.000	0.000	0.000	0.000	0.000
418	A	416	THR	0	-0.136	-0.127	71.358	0.000	0.000	0.000	0.000	0.000	0.000
419	A	417	ILE	0	0.029	0.004	70.649	0.000	0.000	0.000	0.000	0.000	0.000
420	A	418	ALA	0	-0.021	-0.011	67.330	0.000	0.000	0.000	0.000	0.000	0.000
421	A	419	GLN	0	-0.060	-0.047	67.691	0.000	0.000	0.000	0.000	0.000	0.000
422	A	420	ALA	0	-0.020	0.006	69.625	0.000	0.000	0.000	0.000	0.000	0.000
423	A	421	GLN	0	-0.066	-0.024	62.827	0.000	0.000	0.000	0.000	0.000	0.000
424	A	422	GLU	-1	-0.954	-0.980	63.439	0.009	0.009	0.000	0.000	0.000	0.000
425	A	423	GLU	-1	-0.953	-0.970	65.569	0.010	0.010	0.000	0.000	0.000	0.000
426	A	424	SER	0	-0.045	-0.005	67.984	0.000	0.000	0.000	0.000	0.000	0.000
427	A	425	LEU	0	-0.069	-0.044	69.925	0.000	0.000	0.000	0.000	0.000	0.000
428	A	426	GLY	0	-0.009	0.001	68.259	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:GLY)